N-(2,3-dihydro-1H-inden-2-yl)-2-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]-5-[(propan-2-ylamino)methyl]benzamide;2,2,2-trifluoroacetic acid

C40H44F3N3O3 — CID 44527692

IUPACN-(2,3-dihydro-1H-inden-2-yl)-2-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]-5-[(propan-2-ylamino)methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NCc1ccc(-c2ccc(CN3CCCC(c4ccccc4)C3)cc2)c(C(=O)NC2Cc3ccccc3C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C38H43N3O.C2HF3O2/c1-27(2)39-24-29-16-19-36(37(21-29)38(42)40-35-22-32-11-6-7-12-33(32)23-35)31-17-14-28(15-18-31)25-41-20-8-13-34(26-41)30-9-4-3-5-10-30;3-2(4,5)1(6)7/h3-7,9-12,14-19,21,27,34-35,39H,8,13,20,22-26H2,1-2H3,(H,40,42);(H,6,7)
InChIKeyVPHYZHGAAZOVOK-UHFFFAOYSA-N
MW671.80 g/mol
LogP7.76
Rot. Bonds9

About N-(2,3-dihydro-1H-inden-2-yl)-2-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]-5-[(propan-2-ylamino)methyl]benzamide;2,2,2-trifluoroacetic acid

N-(2,3-dihydro-1H-inden-2-yl)-2-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]-5-[(propan-2-ylamino)methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44527692) has the molecular formula C40H44F3N3O3 and a molecular weight of 671.80 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-2-yl)-2-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]-5-[(propan-2-ylamino)methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-2-yl)-2-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]-5-[(propan-2-ylamino)methyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44527692
Molecular FormulaC40H44F3N3O3
Molecular Weight671.80 g/mol
Exact Mass671.33
IUPAC NameN-(2,3-dihydro-1H-inden-2-yl)-2-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]-5-[(propan-2-ylamino)methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NCc1ccc(-c2ccc(CN3CCCC(c4ccccc4)C3)cc2)c(C(=O)NC2Cc3ccccc3C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C38H43N3O.C2HF3O2/c1-27(2)39-24-29-16-19-36(37(21-29)38(42)40-35-22-32-11-6-7-12-33(32)23-35)31-17-14-28(15-18-31)25-41-20-8-13-34(26-41)30-9-4-3-5-10-30;3-2(4,5)1(6)7/h3-7,9-12,14-19,21,27,34-35,39H,8,13,20,22-26H2,1-2H3,(H,40,42);(H,6,7)
InChIKeyVPHYZHGAAZOVOK-UHFFFAOYSA-N
XLogP7.76
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.80
LogP ≤ 57.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-2-yl)-2-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]-5-[(propan-2-ylamino)methyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2,3-dihydro-1H-inden-2-yl)-2-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]-5-[(propan-2-ylamino)methyl]benzamide;2,2,2-trifluoroacetic acid (CID 44527692) is N-(2,3-dihydro-1H-inden-2-yl)-2-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]-5-[(propan-2-ylamino)methyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-2-yl)-2-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]-5-[(propan-2-ylamino)methyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2,3-dihydro-1H-inden-2-yl)-2-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]-5-[(propan-2-ylamino)methyl]benzamide;2,2,2-trifluoroacetic acid is CC(C)NCc1ccc(-c2ccc(CN3CCCC(c4ccccc4)C3)cc2)c(C(=O)NC2Cc3ccccc3C2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2,3-dihydro-1H-inden-2-yl)-2-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]-5-[(propan-2-ylamino)methyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is VPHYZHGAAZOVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N3O.C2HF3O2/c1-27(2)39-24-29-16-19-36(37(21-29)38(42)40-35-22-32-11-6-7-12-33(32)23-35)31-17-14-28(15-18-31)25-41-20-8-13-34(26-41)30-9-4-3-5-10-30;3-2(4,5)1(6)7/h3-7,9-12,14-19,21,27,34-35,39H,8,13,20,22-26H2,1-2H3,(H,40,42);(H,6,7).
What are the key properties of N-(2,3-dihydro-1H-inden-2-yl)-2-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]-5-[(propan-2-ylamino)methyl]benzamide;2,2,2-trifluoroacetic acid?
N-(2,3-dihydro-1H-inden-2-yl)-2-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]-5-[(propan-2-ylamino)methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 671.80 g/mol, XLogP of 7.76, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-2-yl)-2-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]-5-[(propan-2-ylamino)methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).